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• W2030453485 endingPage "4062" @default.
• W2030453485 startingPage "4055" @default.
• W2030453485 abstract "We report the finding of a bowl-shaped quasi-planar structure of a B84 cluster with four hexagonal holes and a three-chain ring all around the edges using ab initio calculations. A large number of other isomers including those explored earlier such as an empty cage, a filled cage, and a disordered structure, have been found to lie in a significantly higher energy band. A tubular structure, however, is only about 0.45 eV higher in energy. Calculations of the infrared and Raman spectra show that the quasi-planar structure is dynamically stable. These results suggest that quasi-planar structures may be among the low energy structures for larger clusters as well. Accordingly we have calculated the optimal quasi-planar structures stabilized with 2, 3, 5, 6, and 7 hexagonal holes also. The stability of quasi-planar structures is discussed in terms of multi-center two-electron bonding and it is shown that with increasing size their binding energy tends to approach the value for an α-boron sheet." @default.
• W2030453485 created "2016-06-24" @default.
• W2030453485 creator A5026321649 @default.
• W2030453485 creator A5084206801 @default.
• W2030453485 date "2015-01-01" @default.
• W2030453485 modified "2023-09-23" @default.
• W2030453485 title "B₈₄: a quasi-planar boron cluster stabilized with hexagonal holes" @default.
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• W2030453485 doi "https://doi.org/10.1039/c4nr06026a" @default.
• W2030453485 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25657034" @default.
• W2030453485 hasPublicationYear "2015" @default.
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